(2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide

C29H32N4O6 — CID 126157070

About (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide

(2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide (PubChem CID 126157070) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
• PubChem CID: 126157070
• Molecular Formula: C29H32N4O6
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23
• IUPAC Name: (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@H](NC(=O)COc2ccc3c(c2)CCCC3)C(C)C)o1
• InChI: InChI=1S/C29H32N4O6/c1-18(2)28(31-27(34)17-38-23-10-8-20-6-4-5-7-21(20)15-23)29(35)32-30-16-24-11-13-26(39-24)25-12-9-22(33(36)37)14-19(25)3/h8-16,18,28H,4-7,17H2,1-3H3,(H,31,34)(H,32,35)/b30-16-/t28-/m1/s1
• InChIKey: DSEGIPLTGXPKKB-MVQLQSSVSA-N
• XLogP: 4.71
• TPSA: 136.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?

The IUPAC name of (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide (CID 126157070) is (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide.

What is the SMILES notation for (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?

The canonical SMILES for (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)[C@H](NC(=O)COc2ccc3c(c2)CCCC3)C(C)C)o1.

What is the InChIKey of (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?

The InChIKey is DSEGIPLTGXPKKB-MVQLQSSVSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-18(2)28(31-27(34)17-38-23-10-8-20-6-4-5-7-21(20)15-23)29(35)32-30-16-24-11-13-26(39-24)25-12-9-22(33(36)37)14-19(25)3/h8-16,18,28H,4-7,17H2,1-3H3,(H,31,34)(H,32,35)/b30-16-/t28-/m1/s1.

What are the key properties of (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide?

(2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide has a molecular weight of 532.60 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-N-[(Z)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]butanamide is sourced from PubChem (CID 126157070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).